add tester tool for timestep related fixes: integrators, thermostats, force... (faac18ff) · Commits · 郑智淋 / lammps

unittest/force-styles/CMakeLists.txt

+13 −0

Original line number	Diff line number	Diff line
		@@ -114,3 +114,16 @@ foreach(TEST ${KSPACE_TESTS})
		add_test(NAME ${TNAME} COMMAND test_pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
		set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
		endforeach()

		# tester for timestepping fixes
		add_executable(test_fix_timestep test_fix_timestep.cpp)
		target_link_libraries(test_fix_timestep PRIVATE lammps style_tests)

		# tests for timestep related fixes (time integration, thermostat, force manipulation, constraints/restraints)
		file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-timestep-*.yaml)
		foreach(TEST ${FIX_TIMESTEP_TESTS})
		string(REGEX REPLACE "^.fix-timestep-(.)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
		add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
		set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
		endforeach()

+8 −0

Original line number	Diff line number	Diff line
		@@ -60,6 +60,10 @@ public:
		stress_t run_stress;
		std::vector<coord_t> init_forces;
		std::vector<coord_t> run_forces;
		std::vector<coord_t> run_pos;
		std::vector<coord_t> restart_pos;
		std::vector<coord_t> run_vel;
		std::vector<coord_t> restart_vel;

		TestConfig() :
		lammps_version(""), date_generated(""), basename(""), epsilon(1.0e-14), input_file(""),
		@@ -79,6 +83,10 @@ public:
		extract.clear();
		init_forces.clear();
		run_forces.clear();
		run_pos.clear();
		restart_pos.clear();
		run_vel.clear();
		restart_vel.clear();
		}
		virtual ~TestConfig(){};

+32 −0

Original line number	Diff line number	Diff line
		@@ -40,6 +40,8 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co
		consumers["run_stress"] = &TestConfigReader::run_stress;
		consumers["init_forces"] = &TestConfigReader::init_forces;
		consumers["run_forces"] = &TestConfigReader::run_forces;
		consumers["run_pos"] = &TestConfigReader::run_pos;
		consumers["run_vel"] = &TestConfigReader::run_vel;

		consumers["pair_style"] = &TestConfigReader::pair_style;
		consumers["pair_coeff"] = &TestConfigReader::pair_coeff;
		@@ -176,6 +178,36 @@ void TestConfigReader::run_forces(const yaml_event_t &event)
		}
		}

		void TestConfigReader::run_pos(const yaml_event_t &event)
		{
		config.run_pos.clear();
		config.run_pos.resize(config.natoms + 1);
		std::stringstream data((char *)event.data.scalar.value);
		std::string line;

		while (std::getline(data, line, '\n')) {
		int tag;
		coord_t xyz;
		sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
		config.run_pos[tag] = xyz;
		}
		}

		void TestConfigReader::run_vel(const yaml_event_t &event)
		{
		config.run_vel.clear();
		config.run_vel.resize(config.natoms + 1);
		std::stringstream data((char *)event.data.scalar.value);
		std::string line;

		while (std::getline(data, line, '\n')) {
		int tag;
		coord_t xyz;
		sscanf(line.c_str(), "%d %lg %lg %lg", &tag, &xyz.x, &xyz.y, &xyz.z);
		config.run_vel[tag] = xyz;
		}
		}

		void TestConfigReader::pair_style(const yaml_event_t &event)
		{
		config.pair_style = (char *)event.data.scalar.value;

+3 −0

Original line number	Diff line number	Diff line
		@@ -36,6 +36,9 @@ public:
		void run_stress(const yaml_event_t &event);
		void init_forces(const yaml_event_t &event);
		void run_forces(const yaml_event_t &event);
		void run_pos(const yaml_event_t &event);
		void run_vel(const yaml_event_t &event);
		void fix_style(const yaml_event_t &event);
		void pair_style(const yaml_event_t &event);
		void pair_coeff(const yaml_event_t &event);
		void bond_style(const yaml_event_t &event);

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